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175L_3_365535

Structure Data

Name

175L_3_365535

Type Code

fwd

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

11.266

UC volume (Å³)

2662.768

avg. TD₁₀

256

Lattice Parameters

11.279

24.168

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68
VS T1	3.3.5.5.0.0
CS T2	1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71
VS T2	3.6.5.5.0.0
CS T3	1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71
VS T3	3.3.5.5.0.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_175L_3_365535_2D_bgbmin.cif
# energy = 0.603826
#FD = 11.27 T-atoms/1000 Angstroms^3

_cell_length_a           11.2792
_cell_length_b           11.2792
_cell_length_c           24.1683
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.53299 0.18210 0.22436
O O_11_1 0.68049 0.20816 0.20359
O O_12_1 0.38228 0.04242 0.22196
O O_13_1 0.56187 0.15108 0.28495
Si Si2 0.29085 0.01786 0.28322
O O_22_1 0.26374 0.14451 0.28436
O O_23_1 0.37206 0.00417 0.34231
Si Si3 0.50000 0.00000 0.31450

_iza_sc_Energy_eV_TO2 = 0.603826

_iza_sc_FrameworkDensity = 11.266442

_iza_sc_avgTD10 = 255.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 20 26 26 32 38 43 47 45 59 64 62 71 
1 4 10 14 18 22 29 34 36 41 47 53 55 60 67 71 
1 4 8 12 20 22 26 32 36 46 44 48 58 58 66 68

loop_
_iza_sc_VertexSymbols
3.3.5.5.0.0
3.6.5.5.0.0
3.3.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.532991 0.182099 0.224360
EDGE 1 0.817901 0.350892 0.224360
EDGE 1 0.290849 0.017865 0.283219
EDGE 1 0.500000 0.000000 0.314498
EDGE 1 0.649108 0.467009 0.224360
ATOM 2 4 0.290849 0.017865 0.283219
EDGE 2 0.017865 -0.272985 0.283219
EDGE 2 0.500000 0.000000 0.314498
EDGE 2 0.532991 0.182099 0.224360
EDGE 2 0.272985 0.290849 0.283219
ATOM 3 4 0.500000 0.000000 0.314498
EDGE 3 0.532991 0.182099 0.224360
EDGE 3 0.290849 0.017865 0.283219
EDGE 3 0.467009 -0.182099 0.224360
EDGE 3 0.709151 -0.017865 0.283219

#MMJT_TO_anneal_parms 24 11.279207345 24.168332101 0.532991217 0.182099067 0.224359948 0.290849349 0.017864574 0.283218664 0.314498150 0.680490225 0.208155968 0.203591543 0.382278308 0.042422877 0.221964749 0.561873004 0.151075733 0.284948886 0.263737646 0.144507257 0.284359885 0.372059800 0.004172200 0.342309574 0.603825670
# Graph Descriptor
# 175
# 3
# 0 0 3 
# 5
# 0 2 0
# 0 0 1
# 0 0 2
# 1 8 1
# 1 0 2

Viewer

175L_3_365535

CIF file

CGD file